2-methylbutanenitrile;prop-2-enenitrile

C8H12N2 — CID 161462983

IUPAC2-methylbutanenitrile;prop-2-enenitrile
SMILESC=CC#N.CCC(C)C#N
InChIInChI=1S/C5H9N.C3H3N/c1-3-5(2)4-6;1-2-3-4/h5H,3H2,1-2H3;2H,1H2
InChIKeyWCBGINJWTCFWTP-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.25
Rot. Bonds1

About 2-methylbutanenitrile;prop-2-enenitrile

2-methylbutanenitrile;prop-2-enenitrile (PubChem CID 161462983) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2-methylbutanenitrile;prop-2-enenitrile.

Molecular Properties

Compound Name2-methylbutanenitrile;prop-2-enenitrile
PubChem CID161462983
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2-methylbutanenitrile;prop-2-enenitrile
SMILESC=CC#N.CCC(C)C#N
InChIInChI=1S/C5H9N.C3H3N/c1-3-5(2)4-6;1-2-3-4/h5H,3H2,1-2H3;2H,1H2
InChIKeyWCBGINJWTCFWTP-UHFFFAOYSA-N
XLogP2.25
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enenitrile;2-methylpropanenitrile
CID 139837726
Bis(2-methylpropanenitrile);prop-2-enenitrile
CID 159422773
Butanenitrile;methane;prop-2-enenitrile
CID 159651973
Butanenitrile;prop-2-enenitrile
CID 160208107
2-Methylpropanenitrile;prop-2-enenitrile
CID 160326316
Acetonitrile;propanenitrile;prop-2-enenitrile
CID 160604999
Butanenitrile;methane;prop-2-enenitrile
CID 162008812

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanenitrile;prop-2-enenitrile?
The IUPAC name of 2-methylbutanenitrile;prop-2-enenitrile (CID 161462983) is 2-methylbutanenitrile;prop-2-enenitrile.
What is the SMILES notation for 2-methylbutanenitrile;prop-2-enenitrile?
The canonical SMILES for 2-methylbutanenitrile;prop-2-enenitrile is C=CC#N.CCC(C)C#N.
What is the InChIKey of 2-methylbutanenitrile;prop-2-enenitrile?
The InChIKey is WCBGINJWTCFWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N.C3H3N/c1-3-5(2)4-6;1-2-3-4/h5H,3H2,1-2H3;2H,1H2.
What are the key properties of 2-methylbutanenitrile;prop-2-enenitrile?
2-methylbutanenitrile;prop-2-enenitrile has a molecular weight of 136.20 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanenitrile;prop-2-enenitrile is sourced from PubChem (CID 161462983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).